Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:133430 -
N
-acetylalliin
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
N
-acetylalliin
ChEBI ID
CHEBI:133430
ChEBI ASCII Name
N-acetylalliin
Definition
An
L
-alanine derivative in which one of the methyl hydrogens of
N
-acetyl-
L
-alanine has been replaced by an (
S
)-allylsulfinyl group.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C8H13NO4S
Net Charge
0
Average Mass
219.260
Monoisotopic Mass
219.05653
InChI
InChI=1S/C8H13NO4S/c1-
3-
4-
14(13)
5-
7(8(11)
12)
9-
6(2)
10/h3,7H,1,4-
5H2,2H3,(H,9,10)
(H,11,12)
/t7-
,14-
/m0/s1
InChIKey
CCCNUHFRBBIFHO-WJWGPLDTSA-N
SMILES
[S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
N
-acetylalliin (
CHEBI:133430
)
has functional parent
alliin (
CHEBI:2596
)
N
-acetylalliin (
CHEBI:133430
)
is a
N
-acetyl-
L
-amino acid (
CHEBI:21545
)
N
-acetylalliin (
CHEBI:133430
)
is a
L
-alanine derivative (
CHEBI:83943
)
N
-acetylalliin (
CHEBI:133430
)
is a
L
-cysteine derivative (
CHEBI:83824
)
N
-acetylalliin (
CHEBI:133430
)
is a
olefinic compound (
CHEBI:78840
)
N
-acetylalliin (
CHEBI:133430
)
is a
sulfoxide (
CHEBI:22063
)
N
-acetylalliin (
CHEBI:133430
)
is conjugate acid of
N
-acetylalliin(1−) (
CHEBI:133431
)
Incoming
N
-acetylalliin(1−) (
CHEBI:133431
)
is conjugate base of
N
-acetylalliin (
CHEBI:133430
)
IUPAC Name
N
-acetyl-3-[(
S
)-prop-2-ene-1-sulfinyl]-
L
-alanine
Last Modified
27 September 2016